N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide

C17H24N2O3 — CID 139190727

IUPACN-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
SMILESCC(=O)N[C@H]1C=C(C)[C@@H](CC=C(C)C)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C17H24N2O3/c1-9(2)6-7-12-10(3)8-13(18-11(4)20)15-14(12)16(21)19(5)17(15)22/h6,8,12-15H,7H2,1-5H3,(H,18,20)/t12-,13+,14-,15+/m1/s1
InChIKeyWDUAGDJFTLCXCN-BARDWOONSA-N
MW304.39 g/mol
LogP1.65
Rot. Bonds3

About N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide

N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide (PubChem CID 139190727) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
PubChem CID139190727
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC NameN-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide
SMILESCC(=O)N[C@H]1C=C(C)[C@@H](CC=C(C)C)[C@H]2C(=O)N(C)C(=O)[C@H]21
InChIInChI=1S/C17H24N2O3/c1-9(2)6-7-12-10(3)8-13(18-11(4)20)15-14(12)16(21)19(5)17(15)22/h6,8,12-15H,7H2,1-5H3,(H,18,20)/t12-,13+,14-,15+/m1/s1
InChIKeyWDUAGDJFTLCXCN-BARDWOONSA-N
XLogP1.65
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-methylcyclohexyl)propanamide
CID 4795608
3-(5-chloro-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-cyclohexylpropanamide
CID 3238479
N-(2-cyclohex-1-en-1-ylethyl)-1-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 3237655
N-[2-(cyclohexen-1-yl)ethyl]-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 3244139
N-cyclohexyl-3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)propanamide
CID 6463520
[3-(4,6-Dimethyl-1,3-dioxo-1,3,3a,4,7,7a-hexahydro-isoindol-2-yl)-propyl]-trimethyl-ammonium
CID 646692
2-[3-(dimethylamino)propyl]-4,6-dimethyl-3a,4,7,7a-tetrahydro-1H-isoindole-1,3(2H)-dione
CID 2859057
1H-Pyrrole-3-carboxamide, 2,5-dihydro-N-(2-(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-2H-isoindol-2-yl)ethyl)-2,2,5,5-tetramethyl-, monohydrochloride
CID 24845230
1H-Pyrrole-3-carboxamide, 2,5-dihydro-N-(3-(1,3,3a,4,7,7a-hexahydro-1,3-dioxo-2H-isoindol-2-yl)propyl)-2,2,5,5-tetramethyl-, monohydrochloride
CID 24845231
3-(1,3-Diketo-4,6-dimethyl-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl-trimethyl-ammonium;iodide
CID 646693
N-[2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)ethyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
CID 14458350
N-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propyl]-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
CID 14458351

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The IUPAC name of N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide (CID 139190727) is N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide.
What is the SMILES notation for N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The canonical SMILES for N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide is CC(=O)N[C@H]1C=C(C)[C@@H](CC=C(C)C)[C@H]2C(=O)N(C)C(=O)[C@H]21.
What is the InChIKey of N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
The InChIKey is WDUAGDJFTLCXCN-BARDWOONSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-9(2)6-7-12-10(3)8-13(18-11(4)20)15-14(12)16(21)19(5)17(15)22/h6,8,12-15H,7H2,1-5H3,(H,18,20)/t12-,13+,14-,15+/m1/s1.
What are the key properties of N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide?
N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide has a molecular weight of 304.39 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,4S,7S,7aR)-2,6-dimethyl-7-(3-methylbut-2-enyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-4-yl]acetamide is sourced from PubChem (CID 139190727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).